(Z)-2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide

C23H21N5O3S — CID 170911396

IUPAC(Z)-2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
SMILESN#C/C(=C/c1ccc(OCc2ccccc2)cc1)C(=O)Nc1nnc(N2CCOCC2)s1
InChIInChI=1S/C23H21N5O3S/c24-15-19(21(29)25-22-26-27-23(32-22)28-10-12-30-13-11-28)14-17-6-8-20(9-7-17)31-16-18-4-2-1-3-5-18/h1-9,14H,10-13,16H2,(H,25,26,29)/b19-14-
InChIKeyJJWLGCCKYQWDPZ-RGEXLXHISA-N
MW447.52 g/mol
LogP3.50
Rot. Bonds7

About (Z)-2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide

(Z)-2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide (PubChem CID 170911396) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is (Z)-2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
PubChem CID170911396
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name(Z)-2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
SMILESN#C/C(=C/c1ccc(OCc2ccccc2)cc1)C(=O)Nc1nnc(N2CCOCC2)s1
InChIInChI=1S/C23H21N5O3S/c24-15-19(21(29)25-22-26-27-23(32-22)28-10-12-30-13-11-28)14-17-6-8-20(9-7-17)31-16-18-4-2-1-3-5-18/h1-9,14H,10-13,16H2,(H,25,26,29)/b19-14-
InChIKeyJJWLGCCKYQWDPZ-RGEXLXHISA-N
XLogP3.50
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[4-(2-phenoxyethoxy)phenyl]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911080
2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide
CID 171333704
(Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911705
(Z)-2-cyano-3-(furan-2-yl)-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911945
(Z)-2-cyano-3-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170910988
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2435484
(Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911070
(E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 2063045
2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 171332334
(Z)-2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170912337
(E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 9043828
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2435483

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide (CID 170911396) is (Z)-2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide is N#C/C(=C/c1ccc(OCc2ccccc2)cc1)C(=O)Nc1nnc(N2CCOCC2)s1.
What is the InChIKey of (Z)-2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide?
The InChIKey is JJWLGCCKYQWDPZ-RGEXLXHISA-N. The full InChI is InChI=1S/C23H21N5O3S/c24-15-19(21(29)25-22-26-27-23(32-22)28-10-12-30-13-11-28)14-17-6-8-20(9-7-17)31-16-18-4-2-1-3-5-18/h1-9,14H,10-13,16H2,(H,25,26,29)/b19-14-.
What are the key properties of (Z)-2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide?
(Z)-2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide has a molecular weight of 447.52 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 170911396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).